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DockSymmCircle_GUI.py
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DockSymmCircle_GUI.py
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#! /usr/bin/env python
# Copyright (c) 2012 EPFL (Ecole Polytechnique federale de Lausanne)
# Laboratory for Biomolecular Modeling, School of Life Sciences
#
# POW is free software ;
# you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation ;
# either version 2 of the License, or (at your option) any later version.
# POW is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY ;
# without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
# See the GNU General Public License for more details.
# You should have received a copy of the GNU General Public License along with POW ;
# if not, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA.
#
# Author : Matteo Degiacomi, [email protected]
# Web site : http://lbm.epfl.ch
import os, sys
import wx
import subprocess
import DockSymmCircle as module
class MainWindow(wx.Frame):
def __init__(self, parent, title):
self.dirname=''
# A "-1" in the size parameter instructs wxWidgets to use the default size.
# In this case, we select 200px width and the default height.
wx.Frame.__init__(self, parent, title=title, size=(600,500))
self.CreateStatusBar() # A Status bar in the bottom of the window
self.SetBackgroundColour("white")
# Setting up the menu bar
filemenu= wx.Menu()
menuLoad = filemenu.Append(wx.ID_OPEN, "&Load..."," Load a setup file")
menuSave = filemenu.Append(wx.ID_SAVEAS, "&Save as..."," Save the current setup")
menuHelp = filemenu.Append(wx.ID_HELP, "&Help"," Optimization user manual")
menuAbout= filemenu.Append(wx.ID_ABOUT, "&About"," Information about this program")
filemenu.AppendSeparator()
menuExit = filemenu.Append(wx.ID_EXIT,"E&xit"," Terminate the program")
# Creating the menu bar
menuBar = wx.MenuBar()
menuBar.Append(filemenu,"&File") # Adding the "filemenu" to the MenuBar
self.SetMenuBar(menuBar) # Adding the MenuBar to the Frame content.
# launch and verify buttons
self.launch=wx.Button(self, label="launch!")
self.verify=wx.Button(self, label="verify")
buttons = wx.BoxSizer(wx.HORIZONTAL)
buttons.Add(self.verify, 0 )
buttons.Add(self.launch, 0 )
#panels
self.I=IOPanel(self)
self.C=ConstraintPanel(self)
self.B=BoundaryPanel(self)
self.R=ReceptorPanel(self)
self.S=ProtocolPanel(self)
box = wx.BoxSizer(wx.VERTICAL)
box.Add(self.I, 0, wx.EXPAND | wx.ALL, 3 )
box.Add(self.B, 0, wx.EXPAND | wx.ALL, 3 )
box.Add(self.R, 0, wx.EXPAND | wx.ALL, 3 )
box.Add(self.C, 1, wx.EXPAND | wx.ALL, 3 )
#box.Add(self.P, 0, wx.EXPAND | wx.ALL, 3 )
box.Add(self.S, 0, wx.EXPAND | wx.ALL, 3 )
box.Add(buttons, 0, wx.ALIGN_CENTER)
self.SetSizer(box)
self.SetSize((400,800))
self.Centre()
# bind events to menu items
self.Bind(wx.EVT_MENU, self.OnLoad, menuLoad)
self.Bind(wx.EVT_MENU, self.OnSave, menuSave)
self.Bind(wx.EVT_MENU, self.OnHelp, menuHelp)
self.Bind(wx.EVT_MENU, self.OnAbout, menuAbout)
self.Bind(wx.EVT_MENU, self.OnExit, menuExit)
self.Bind(wx.EVT_BUTTON, self.OnLaunch,self.launch)
self.Bind(wx.EVT_BUTTON, self.OnVerify,self.verify)
self.Show()
def OnAbout(self,e):
# Create a message dialog box
dlg = wx.MessageDialog(self, " Prediction of circular protein assemblies@POW \n Matteo Degiacomi \n 2012", "About POW", wx.OK)
dlg.ShowModal() # Shows it
dlg.Destroy() # finally destroy it when finished.
def OnExit(self,e):
""" Close the interface"""
self.Close(True) # Close the frame.
def OnSave(self,e):
""" Save a file"""
dlg = wx.FileDialog(self, "Chose a name for your setup file!", self.dirname, "", "*.*", wx.SAVE)
if dlg.ShowModal() == wx.ID_OK:
self.filename = dlg.GetFilename()
self.dirname = dlg.GetDirectory()
self.makeFile(os.path.join(self.dirname, self.filename))
dlg.Destroy()
def OnHelp(self,e):
""" Open lbm webpage """
dlg = wx.MessageDialog(self, "Code updates and user manual available at \n lbm.epf.ch/resources", "POW help", wx.OK)
dlg.ShowModal() # Shows it
dlg.Destroy() # finally destroy it when finished.
def OnLoad(self,e):
""" Open a file"""
infile=-1
dlg = wx.FileDialog(self, "Choose a file", self.dirname, "", "*.*", wx.OPEN)
if dlg.ShowModal() == wx.ID_OK:
self.filename = dlg.GetFilename()
self.dirname = dlg.GetDirectory()
infile =os.path.join(self.dirname, self.filename)
dlg.Destroy()
#call file parsing
if infile!=-1:
if os.path.isfile(infile):
self.parse(infile)
def init(self):
""" Reset all the form fields"""
self.S.editsteps.SetValue('')
self.S.editpart.SetValue('')
self.S.editrep.SetValue('')
self.C.setconstraint.SetValue('')
for __ in xrange(0,self.C.lc.GetItemCount(),1):
self.C.lc.DeleteItem()
def parse(self,infile):
""" Input file parser"""
self.init()
params=module.Parser() #read user defined variables
params.add_standard() #add default variables
params.set_default_values() #set default values to all defined variables
params.parse(infile) #parse input file
#protocol panel
self.S.editrep.SetValue(str(params.repeat))
self.S.editsteps.SetValue(str(params.max_steps))
self.S.editpart.SetValue(str(params.n_particles))
#protocol advanced settings
self.S.editneighsize=str(params.neigh_size)
self.S.editneigh=str(params.neigh_type)
self.S.editinertiamax=float(params.inertia_max)
self.S.editinertiamin=float(params.inertia_min)
self.S.editpersonal=float(params.cp)
self.S.editglobal=float(params.cn)
#constraint panel
#insert data from target values list
for x in xrange(0,len(params.target),1):
self.C.lc.InsertStringItem(x, str(x+1))
if str(params.target[x]) != "NaN":
self.C.lc.SetStringItem(x, 1, str(params.target[x]))
#if len(params.keyword)!=0 and str(params.keyword(x)) != "NaN":
# self.B.lc.SetStringItem(x, 2, str(params.keyword(x)))
self.C.setconstraint.SetValue(str(params.constraint))
self.C.editmix.SetValue(str(params.mix_weight))
self.C.editfilter.SetValue(str(params.accept))
#self.add('detectClash','detect_clash','str',"on")
#input panel
self.I.setdegree.SetValue(str(params.degree))
self.I.editassemblystyle.SetValue(str(params.style))
self.I.setstructure.SetValue(str(params.pdb_file_name))
self.I.settop.SetValue(str(params.topology))
self.I.setproj.SetValue(str(params.proj_file))
self.I.setratio.SetValue(str(params.ratio))
#self.add('align','align','str',"no")
#self.add('trajectory','trajectory','str',"NA")
#self.add('trajSelection','trajselection','str',"NA")
print str(params.pdb_file_name)
#boundary panel
if len(params.low_input)==4:
self.B.minx.SetValue(str(params.low_input[0]))
self.B.miny.SetValue(str(params.low_input[1]))
self.B.minz.SetValue(str(params.low_input[2]))
self.B.minr.SetValue(str(params.low_input[3]))
if len(params.high_input)==4:
self.B.maxx.SetValue(str(params.high_input[0]))
self.B.maxy.SetValue(str(params.high_input[1]))
self.B.maxz.SetValue(str(params.high_input[2]))
self.B.maxr.SetValue(str(params.high_input[3]))
#receptor data
if params.receptor!="NA":
self.R.usereceptor.SetValue(True)
self.R.setstructure.SetValue(str(params.receptor))
if len(params.low_input_rec)==4:
self.R.minx.SetValue(str(params.low_input_rec[0]))
self.R.miny.SetValue(str(params.low_input_rec[1]))
self.R.minz.SetValue(str(params.low_input_rec[2]))
self.R.minr.SetValue(str(params.low_input_rec[3]))
if len(params.high_input_rec)==4:
self.R.maxx.SetValue(str(params.high_input_rec[0]))
self.R.maxy.SetValue(str(params.high_input_rec[1]))
self.R.maxz.SetValue(str(params.high_input_rec[2]))
self.R.maxr.SetValue(str(params.high_input_rec[3]))
#self.add('z_padding','pad','int',10)
def OnLaunch(self,event):
""" Generate input file and call PSO"""
r=self.check()
if r == 0:
self.makeFile(estimate=True)
dia=LaunchDialog(self)
dia.ShowModal()
dia.Destroy()
def OnVerify(self,event):
""" Check that data in form is consistent with a PSO execution"""
test=self.check()
if test==0:
self.errorPopup("Setup OK!")
def check(self):
if self.I.check()==-1:
return -1
if self.B.check()==-1:
return -1
if self.R.check()==-1:
return -1
if self.C.check()==-1:
return -1
if self.S.check()==-1:
return -1
return 0
def errorPopup(self,msg):
""" Popup error message"""
dlg = wx.MessageDialog(self, msg, "Message!", wx.OK)
dlg.ShowModal() # Shows it
dlg.Destroy() # finally destroy it when finished.
def makeFile(self,fname=-1, estimate=False):
""" read parameters and create input file """
if fname==-1:
fname='pso.txt'
f=open(fname,'w')
#write input structure data
if str(self.I.editassemblystyle.GetValue())!="":
f.write("style %s\n"%self.I.editassemblystyle.GetValue())
if str(self.I.setdegree.GetValue())!="":
f.write("degree %s\n"%self.I.setdegree.GetValue())
if self.I.editassemblystyle.GetValue()=="flexible":
if str(self.I.setstructure.GetValue())!="":
f.write("trajectory %s\n"%self.I.setstructure.GetValue())
if str(self.I.settop.GetValue())!="":
f.write("topology %s\n"%self.I.settop.GetValue())
if self.I.setproj.GetValue()!="":
f.write("projection %s\n"%self.I.setproj.GetValue())
if self.I.setratio.GetValue()!="":
f.write("ratio %s\n"%self.I.setratio.GetValue())
else:
if self.I.setstructure.GetValue()!="":
f.write("monomer %s\n"%self.I.setstructure.GetValue())
#write constraint data
if self.C.setconstraint.GetValue()!="":
f.write("constraint %s\n"%self.C.setconstraint.GetValue())
target=''
keyword=''
for x in xrange(0,self.C.lc.GetItemCount(),1):
#min and max
c=self.C.lc.GetItem(x, 1).GetText()
if c=='':
c="NaN"
target+=c+" "
#keyword
k=self.C.lc.GetItem(x, 2).GetText()
if k =='':
k='NaN'
else:
keyword+=k+" "
if self.C.lc.GetItemCount()>0:
f.write("target %s\n"%(target))
f.write("#keyword %s\n"%(keyword))
if self.C.editmix.GetValue()!="":
f.write("mixingWeight %s\n"%self.C.editmix.GetValue())
#write boundary conditions
if self.B.minx.GetValue()!="":
minx=self.B.minx.GetValue()
else:
minx="NaN"
if self.B.miny.GetValue()!="":
miny=self.B.miny.GetValue()
else:
miny="NaN"
if self.B.minz.GetValue()!="":
minz=self.B.minz.GetValue()
else:
minz="NaN"
if self.B.minr.GetValue()!="":
minr=self.B.minr.GetValue()
else:
minr="NaN"
if self.B.maxx.GetValue()!="":
maxx=self.B.maxx.GetValue()
else:
maxx="NaN"
if self.B.maxy.GetValue()!="":
maxy=self.B.maxy.GetValue()
else:
maxy="NaN"
if self.B.maxz.GetValue()!="":
maxz=self.B.maxz.GetValue()
else:
maxz="NaN"
if self.B.maxr.GetValue()!="":
maxr=self.B.minr.GetValue()
else:
maxr="NaN"
#write boundary data
f.write("boundaryMin %s %s %s %s\n"%(minx,miny,minz,minr))
f.write("boundaryMax %s %s %s %s\n"%(maxx,maxy,maxz,maxr))
#write receptor conditions, if needed
if self.R.usereceptor.Value==True:
if self.R.minx.GetValue()!="":
minx=self.R.minx.GetValue()
else:
minx="NaN"
if self.R.miny.GetValue()!="":
miny=self.R.miny.GetValue()
else:
miny="NaN"
if self.B.minz.GetValue()!="":
minz=self.R.minz.GetValue()
else:
minz="NaN"
if self.R.minr.GetValue()!="":
minr=self.R.minr.GetValue()
else:
minr="NaN"
if self.R.maxx.GetValue()!="":
maxx=self.R.maxx.GetValue()
else:
maxx="NaN"
if self.R.maxy.GetValue()!="":
maxy=self.R.maxy.GetValue()
else:
maxy="NaN"
if self.R.maxz.GetValue()!="":
maxz=self.R.maxz.GetValue()
else:
maxz="NaN"
if self.R.maxr.GetValue()!="":
maxr=self.R.minr.GetValue()
else:
maxr="NaN"
f.write("boundaryMinReceptor %s %s %s %s\n"%(minx,miny,minz,minr))
f.write("boundaryMaxReceptor %s %s %s %s\n"%(maxx,maxy,maxz,maxr))
#write PSO setup data
if str(self.S.editinertiamin)!='':
f.write("inertiaMin %s\n"%self.S.editinertiamin)
if str(self.S.editinertiamax)!='':
f.write("inertiaMax %s\n"%self.S.editinertiamax)
if str(self.S.editglobal)!='':
f.write("cn %s\n"%self.S.editglobal)
if str(self.S.editpersonal)!='':
f.write("cp %s\n"%self.S.editpersonal)
if str(self.S.editrep.GetValue())!='':
f.write("repeat %s\n"%self.S.editrep.GetValue())
if str(self.S.editsteps.GetValue())!='':
f.write("steps %s\n"%self.S.editsteps.GetValue())
if str(self.S.editpart.GetValue())!='':
f.write("particles %s\n"%self.S.editpart.GetValue())
if str(self.S.editneighsize)!='':
f.write("neighborSize %s\n"%self.S.editneighsize)
if str(self.S.editneigh)!='':
f.write("neighborType %s\n"%self.S.editneigh)
f.close()
class LaunchDialog(wx.Dialog):
""" Ask the user hom many CPU to use """
def __init__(self, parent):
wx.Dialog.__init__(self, parent,title="Launching module",size=(300,100))
self.parent=parent
self.nb=self.detectCPU()
#selector
self.text = wx.StaticText(self, label="Pick how many CPU to use: ")
self.cpu=[]
for x in xrange (1,min(int(self.parent.S.editpart.GetValue()), self.nb)+1,1):
self.cpu.append(str(x))
self.editcpu = wx.ComboBox(self, value=self.cpu[0], size=(50, -1), choices=self.cpu, style=wx.CB_DROPDOWN)
boxpick = wx.BoxSizer(wx.HORIZONTAL)
boxpick.Add(self.text, 0, wx.ALIGN_CENTER, 3 )
boxpick.Add(self.editcpu, 1, wx.ALIGN_CENTER, 3 )
#buttons
self.ok =wx.Button(self, label="OK!")
self.cancel =wx.Button(self, label="Cancel")
boxbuttons = wx.BoxSizer(wx.HORIZONTAL)
boxbuttons.Add(self.ok, 0, wx.ALIGN_CENTER, 3 )
boxbuttons.Add(self.cancel, 1, wx.ALIGN_CENTER, 3 )
#whole arrangement in the dialog
box = wx.BoxSizer(wx.VERTICAL)
box.Add(boxpick, 1, wx.ALIGN_CENTER, 3 )
box.Add(boxbuttons, 1, wx.ALIGN_CENTER, 3 )
self.SetSizer(box)
self.Centre()
#bindings
self.Bind(wx.EVT_BUTTON, self.OnOk,self.ok,id=wx.ID_OK)
self.Bind(wx.EVT_BUTTON, self.OnCancel,self.cancel,id=wx.ID_CANCEL)
def detectCPU(self):
""" detect the number of available CPU """
if hasattr(os, "sysconf"):
if os.sysconf_names.has_key("SC_NPROCESSORS_ONLN"):
# Linux & Unix
ncpus = os.sysconf("SC_NPROCESSORS_ONLN")
if isinstance(ncpus, int) and ncpus > 0:
return ncpus
else:
# OSX
return int(os.popen2("sysctl -n hw.ncpu")[1].read())
# Windows
if os.environ.has_key("NUMBER_OF_PROCESSORS"):
ncpus = int(os.environ["NUMBER_OF_PROCESSORS"]);
if ncpus > 0:
return ncpus
return 1
def OnOk(self,e):
pso_path=os.path.realpath(os.path.dirname(sys.argv[0]))
print "> launching optimization with "+str(self.editcpu.GetValue())+" processors..."
call='mpirun -n '+str(self.editcpu.GetValue())+' '+pso_path+'/POW.py DockSymmCircle pso.txt'
subprocess.check_call(call,shell=True)
os.remove('pso.txt')
self.Close(True)
def OnCancel(self,e):
self.Close(True)
class IOPanel(wx.Panel):
def __init__(self, parent):
wx.Panel.__init__(self, parent,style=wx.SIMPLE_BORDER)
self.dirname=''
self.parent=parent
#title
font1 = wx.Font(10, wx.NORMAL, wx.ITALIC, wx.BOLD)
self.title = wx.StaticText(self, label="STRUCTURE")
self.title.SetFont(font1)
# neighbor type
self.assemblystyle = ['rigid', 'flexible']
self.lblassemblystyle = wx.StaticText(self, label="style:")
self.editassemblystyle = wx.ComboBox(self, value=self.assemblystyle[0], size=(70, -1), choices=self.assemblystyle, style=wx.CB_DROPDOWN)
#stoichiometry
self.lbldegree=wx.StaticText(self, label="stoichiometry:")
self.setdegree=wx.TextCtrl(self, value="",size=(35, -1))
gs1 = wx.GridSizer(1, 4, 3, 3)
gs1.AddMany([(self.lblassemblystyle, 0, wx.ALIGN_RIGHT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.editassemblystyle, 0, wx.ALIGN_LEFT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.lbldegree, 0, wx.ALIGN_RIGHT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.setdegree, 0, wx.ALIGN_LEFT | wx.ALIGN_CENTER_VERTICAL, 3)])
#structure line
self.lblstructure=wx.StaticText(self, label="structure:")
self.setstructure=wx.TextCtrl(self, value="")
self.structurebutton=wx.Button(self, label="select")
#topology line
self.lbltop=wx.StaticText(self, label="topology:")
self.settop=wx.TextCtrl(self, value="")
self.topbutton=wx.Button(self, label="select")
self.settop.Enable(False)
self.topbutton.Enable(False)
#projection file
self.lblproj=wx.StaticText(self, label="projection:")
self.setproj=wx.TextCtrl(self, value="")
self.projbutton=wx.Button(self, label="select")
self.setproj.Enable(False)
self.projbutton.Enable(False)
#ratio
self.lblratio=wx.StaticText(self, label="ratio:")
self.setratio=wx.TextCtrl(self, value="0.9",size=(35, -1))
self.setratio.Enable(False)
#put structure, topology and projection stuff in a grid
gs2 = wx.FlexGridSizer(3, 3, 3, 10)
gs2.SetFlexibleDirection(wx.HORIZONTAL)
gs2.AddGrowableCol(1,1)
gs2.AddMany([(self.lblstructure, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT,3),
(self.setstructure, 1,wx.ALIGN_LEFT | wx.EXPAND, 3),
(self.structurebutton, 0, wx.ALIGN_LEFT, 3),
(self.lbltop, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT, 3),
(self.settop, 1, wx.ALIGN_LEFT | wx.EXPAND, 3),
(self.topbutton, 0, wx.ALIGN_LEFT, 3),
(self.lblproj, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT, 3),
(self.setproj, 1, wx.ALIGN_LEFT | wx.EXPAND, 3),
(self.projbutton, 0, wx.ALIGN_LEFT, 3),
(self.lblratio, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT,3),
(self.setratio, 0, wx.ALIGN_LEFT, 3),
(wx.Size(1,1), 0, wx.ALIGN_LEFT, 3)])
self.Bind(wx.EVT_BUTTON, self.OnClickSelectStruct,self.structurebutton)
self.Bind(wx.EVT_BUTTON, self.OnClickSelectTop,self.topbutton)
self.Bind(wx.EVT_BUTTON, self.OnClickSelectProj,self.projbutton)
self.Bind(wx.EVT_COMBOBOX, self.OnStyleCombobox,self.editassemblystyle)
box = wx.BoxSizer(wx.VERTICAL)
box.Add(self.title, 0, wx.EXPAND | wx.ALL, 3 )
box.Add(gs1, 0, wx.EXPAND | wx.ALL, 3 )
box.Add(gs2, 1, wx.EXPAND | wx.ALL, 3 )
self.SetSizer(box)
self.Centre()
def OnStyleCombobox(self,event):
#if the style is rigid, disable everything, enable otherwise
if self.editassemblystyle.Value=="rigid":
self.activator=False
#self.settop.Hide()
#self.topbutton.Hide()
#self.lbltop.Hide()
#self.setproj.Hide()
#self.projbutton.Hide()
#self.lblproj.Hide()
#self.setratio.Hide()
#self.lblratio.Hide()
else:
self.activator=True
#self.settop.Show()
#self.topbutton.Show()
#self.lbltop.Show()
#self.setproj.Show()
#self.projbutton.Show()
#self.lblproj.Show()
#self.setratio.Show()
#self.lblratio.Show()
self.settop.Enable(self.activator)
self.topbutton.Enable(self.activator)
self.setproj.Enable(self.activator)
self.projbutton.Enable(self.activator)
self.setratio.Enable(self.activator)
def OnClickSelectStruct(self,event):
dlg = wx.FileDialog(self, "Choose your structure (pdb or trajectory)", self.dirname, "", "*.*", wx.OPEN)
if dlg.ShowModal() == wx.ID_OK:
self.filename = dlg.GetFilename()
self.dirname = dlg.GetDirectory()
self.setstructure.SetValue(os.path.join(self.dirname, self.filename))
dlg.Destroy()
def OnClickSelectTop(self,event):
dlg = wx.FileDialog(self, "Choose your topology file", self.dirname, "", "*.*", wx.OPEN)
if dlg.ShowModal() == wx.ID_OK:
self.filename = dlg.GetFilename()
self.dirname = dlg.GetDirectory()
self.settop.SetValue(os.path.join(self.dirname, self.filename))
dlg.Destroy()
def OnClickSelectProj(self,event):
dlg = wx.FileDialog(self, "Choose your projection file", self.dirname, "", "*.*", wx.OPEN)
if dlg.ShowModal() == wx.ID_OK:
self.filename = dlg.GetFilename()
self.dirname = dlg.GetDirectory()
self.setproj.SetValue(os.path.join(self.dirname, self.filename))
dlg.Destroy()
def check(self):
""" Verify parameters consistency"""
#check stoichiometry value
try:
setdegree_f=int(self.setdegree.GetValue())
except ValueError:
self.parent.errorPopup("soichiometry should be an integer number greater than 1")
return -1
if setdegree_f<2:
self.parent.errorPopup("assembly soichiometry should be greater or equal to 2")
return -1
#check constraint file existence
fitfile=self.setstructure.GetValue()
if fitfile == '':
self.parent.errorPopup("structure not defined!")
return -1
if os.path.isfile(fitfile)==False:
self.parent.errorPopup("structure does not exist!")
return -1
if self.editassemblystyle.GetValue()=="rigid":
return 0
#check topology file existence
fitfile=self.settop.GetValue()
if fitfile == '':
self.parent.errorPopup("when performing flexible assembly, a topology file should be provided (crd or dcd format)!")
return -1
if os.path.isfile(fitfile)==False:
self.parent.errorPopup("topology file does not exist!")
return -1
#check projection file existence
projfile=self.setproj.GetValue()
if projfile!='' and os.path.isfile(projfile)==False:
self.parent.errorPopup("projections file does not exist!")
return -1
if projfile=='':
try:
setratio_f=float(self.setratio.GetValue())
except ValueError:
self.parent.errorPopup("ratio value undefined! Expecting a number within 0 and 1.")
return -1
if setratio_f<0 or setratio_f>1:
self.parent.errorPopup("ratio should be a number within 0 and 1!")
return -1
class ReceptorPanel(wx.Panel):
def __init__(self, parent):
self.dirname=''
self.parent=parent
wx.Panel.__init__(self, parent,style=wx.SIMPLE_BORDER)
font1 = wx.Font(10, wx.NORMAL, wx.ITALIC, wx.BOLD)
self.t = wx.StaticText(self, label="RECEPTOR")
self.t.SetFont(font1)
# use repulsion field
self.usereceptor = wx.CheckBox(self, label="")
self.title = wx.FlexGridSizer(1, 2, 3, 5)
self.title.SetFlexibleDirection(wx.HORIZONTAL)
self.title.AddMany([(self.t, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_LEFT,3),
(self.usereceptor, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_LEFT, 3)])
#structure line
self.lblstructure=wx.StaticText(self, label="structure:")
self.setstructure=wx.TextCtrl(self, value="")
self.structurebutton=wx.Button(self, label="select")
#box the group
gs1 = wx.FlexGridSizer(1, 3, 3, 5)
gs1.SetFlexibleDirection(wx.HORIZONTAL)
gs1.AddGrowableCol(1,1)
gs1.AddMany([(self.lblstructure, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT,3),
(self.setstructure, 1,wx.ALIGN_LEFT | wx.EXPAND, 3),
(self.structurebutton, 0, wx.ALIGN_LEFT, 3)])
self.Bind(wx.EVT_BUTTON, self.OnClickSelectReceptor,self.structurebutton)
#top lables
self.lblx = wx.StaticText(self, label="rot. x")
self.lbly = wx.StaticText(self, label="rot. y")
self.lblz = wx.StaticText(self, label="rot. z")
self.lblr = wx.StaticText(self, label="trans. z")
#min boundaries
self.lblmin = wx.StaticText(self, label="min :")
self.minx = wx.TextCtrl(self, value="0", size=(40,-1))
self.miny = wx.TextCtrl(self, value="0", size=(40,-1))
self.minz = wx.TextCtrl(self, value="0", size=(40,-1))
self.minr = wx.TextCtrl(self, value="", size=(40,-1))
#max boundaries
self.lblmax = wx.StaticText(self, label="max :")
self.maxx = wx.TextCtrl(self, value="360", size=(40,-1))
self.maxy = wx.TextCtrl(self, value="360", size=(40,-1))
self.maxz = wx.TextCtrl(self, value="360", size=(40,-1))
self.maxr = wx.TextCtrl(self, value="", size=(40,-1))
#grid of PSO constants
gs = wx.GridSizer(3, 5, 3, 3)
gs.AddMany([(wx.Size(1,1), 0, wx.ALIGN_LEFT, 3),
(self.lblx, 0, wx.ALIGN_LEFT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.lbly, 0, wx.ALIGN_LEFT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.lblz, 0, wx.ALIGN_LEFT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.lblr, 0, wx.ALIGN_LEFT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.lblmin, 0, wx.ALIGN_RIGHT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.minx, 0, wx.ALIGN_LEFT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.miny, 0, wx.ALIGN_LEFT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.minz, 0, wx.ALIGN_LEFT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.minr, 0, wx.ALIGN_LEFT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.lblmax, 0, wx.ALIGN_RIGHT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.maxx, 0, wx.ALIGN_LEFT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.maxy, 0, wx.ALIGN_LEFT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.maxz, 0, wx.ALIGN_LEFT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.maxr, 0, wx.ALIGN_LEFT | wx.ALIGN_CENTER_VERTICAL, 3)])
self.Bind(wx.EVT_CHECKBOX, self.OnUseReceptor,self.usereceptor)
self.structurebutton.Enable(False)
self.setstructure.Enable(False)
self.minx.Enable(False)
self.miny.Enable(False)
self.minz.Enable(False)
self.minr.Enable(False)
self.maxx.Enable(False)
self.maxy.Enable(False)
self.maxz.Enable(False)
self.maxr.Enable(False)
#draw title, and grid in a vertical box
box = wx.BoxSizer(wx.VERTICAL)
box.Add(self.title, 0, wx.EXPAND | wx.ALL, 3 )
#box.Add(self.usereceptor, 0, wx.EXPAND | wx.ALL, 3 )
box.Add(gs1, 0, wx.EXPAND | wx.ALL, 3 )
box.Add(gs, 0, wx.EXPAND | wx.ALL, 3 )
#box.Add(self.repel, 0, wx.EXPAND | wx.ALL, 3 )
self.SetSizer(box)
self.Centre()
def OnClickSelectReceptor(self,event):
dlg = wx.FileDialog(self, "Choose your receptor file", self.dirname, "", "*.*", wx.OPEN)
if dlg.ShowModal() == wx.ID_OK:
self.filename = dlg.GetFilename()
self.dirname = dlg.GetDirectory()
self.setstructure.SetValue(os.path.join(self.dirname, self.filename))
dlg.Destroy()
def OnUseReceptor(self,event):
#if the style is rigid, disable everything, enable otherwise
if self.usereceptor.Value==False:
self.activator=False
else:
self.activator=True
self.structurebutton.Enable(self.activator)
self.setstructure.Enable(self.activator)
self.minx.Enable(self.activator)
self.miny.Enable(self.activator)
self.minz.Enable(self.activator)
self.minr.Enable(self.activator)
self.maxx.Enable(self.activator)
self.maxy.Enable(self.activator)
self.maxz.Enable(self.activator)
self.maxr.Enable(self.activator)
def check(self):
""" Verify parameters consistency"""
if self.usereceptor.GetValue()==False:
return 0
#check constraint file existence
self.setstructure.GetValue()
fitfile=self.setstructure.GetValue()
if fitfile == '':
self.parent.errorPopup("receptor structure not defined!")
return -1
if os.path.isfile(fitfile)==False:
self.parent.errorPopup("receptor structure does not exist!")
return -1
#type consistency for min and max boundaries
try:
minx_f=float(self.minx.GetValue())
except ValueError:
self.parent.errorPopup("receptor x min boundary must be defined as a number within 0 and 360")
return -1
try:
miny_f=float(self.miny.GetValue())
except ValueError:
self.parent.errorPopup("receptor y min boundary must be defined as a number within 0 and 360")
return -1
try:
minz_f=float(self.minz.GetValue())
except ValueError:
self.parent.errorPopup("receptor z min boundary must be defined as a number within 0 and 360")
return -1
try:
minr_f=float(self.minr.GetValue())
except ValueError:
self.parent.errorPopup("receptor radius min boundary must be defined as a real number")
return -1
try:
maxx_f=float(self.maxx.GetValue())
except ValueError:
self.parent.errorPopup("receptor x min boundary must be defined as a number within 0 and 360")
return -1
try:
maxy_f=float(self.maxy.GetValue())
except ValueError:
self.parent.errorPopup("receptor y max boundary must be defined as a number within 0 and 360")
return -1
try:
maxz_f=float(self.maxz.GetValue())
except ValueError:
self.parent.errorPopup("receptor z max boundary must be defined as a number within 0 and 360")
return -1
try:
maxr_f=float(self.maxr.GetValue())
except ValueError:
self.parent.errorPopup("receptor radius max boundary must be defined as a real number")
return -1
#value consistency for min and max boundaries
if minx_f>maxx_f:
self.parent.errorPopup("receptor in rotation around x axis, min boundary is greater than max!")
return -1
if miny_f>maxy_f:
self.parent.errorPopup("receptor in rotation around y axis, min boundary is greater than max!")
return -1
if minz_f>maxz_f:
self.parent.errorPopup("receptor in rotation around z axis, min boundary is greater than max!")
return -1
if minr_f>maxr_f:
self.parent.errorPopup("receptor in assembly radius definition, min boundary is greater than max!")
return -1
class ConstraintPanel(wx.Panel):
def __init__(self, parent):
self.dirname=''
self.parent=parent
wx.Panel.__init__(self, parent,style=wx.SIMPLE_BORDER)
self.font1 = wx.Font(10, wx.NORMAL, wx.ITALIC, wx.BOLD)
self.title = wx.StaticText(self, label="FITNESS")
self.title.SetFont(self.font1)
#fitness line
self.lblconstraint=wx.StaticText(self, label="constraint:")
self.setconstraint=wx.TextCtrl(self, value="")
self.constraintbutton=wx.Button(self, label="select")
self.Bind(wx.EVT_BUTTON, self.OnClickSelectConstraint,self.constraintbutton)
# boundary conditions
self.lc = wx.ListCtrl(self, -1, style=wx.LC_REPORT)
self.lc.InsertColumn(0, 'ID')
self.lc.InsertColumn(1, 'value')
self.lc.InsertColumn(2, 'keyword')
self.lc.SetColumnWidth(0, 50)
#boundary conditions buttons box
self.buttonsbox = wx.BoxSizer(wx.VERTICAL)
self.buttonsbox.Add(wx.Button(self, 1, "Add"), 0 )
self.buttonsbox.Add(wx.Button(self, 2, "Edit"), 0 )
self.buttonsbox.Add(wx.Button(self, 3, "Remove"), 0 )
#box the group
gs = wx.FlexGridSizer(2, 3, 3, 5)
#gs.SetFlexibleDirection(wx.HORIZONTAL)
gs.AddGrowableCol(1,1)
gs.AddGrowableRow(1,1)
gs.AddMany([(self.lblconstraint, 0, wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_RIGHT,3),
(self.setconstraint, 0, wx.ALIGN_TOP | wx.ALIGN_LEFT| wx.EXPAND, 3),
(self.constraintbutton, 0, wx.ALIGN_LEFT, 3),
(wx.Size(1,1), 0, wx.ALIGN_LEFT, 3),
(self.lc, 1, wx.ALIGN_LEFT | wx.EXPAND, 3),
(self.buttonsbox, 0, wx.ALIGN_TOP | wx.ALIGN_LEFT, 3)])
# energy vs geometry mixing weight
self.lblmix = wx.StaticText(self, label="mix coeff.:")
self.editmix = wx.TextCtrl(self, value="0.2", size=(40,-1))
#log filtering criteria
self.lblfilter = wx.StaticText(self, label="filtering thresh.:")
self.editfilter = wx.TextCtrl(self, value="0", size=(40,-1))
gs2 = wx.GridSizer(1, 4, 3, 3)
gs2.AddMany([(self.lblmix, 0, wx.ALIGN_RIGHT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.editmix, 0, wx.ALIGN_LEFT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.lblfilter, 0, wx.ALIGN_RIGHT | wx.ALIGN_CENTER_VERTICAL, 3),
(self.editfilter, 0, wx.ALIGN_LEFT | wx.ALIGN_CENTER_VERTICAL, 3)])
#draw title, boundaries and buttons list
boundbox = wx.BoxSizer(wx.VERTICAL)
boundbox.Add(self.title, 0, wx.EXPAND | wx.ALL, 3 )
boundbox.Add(gs, 1, wx.EXPAND | wx.ALL, 3 )
boundbox.Add(gs2, 0, wx.EXPAND | wx.ALL, 3 )
self.SetSizer(boundbox,1)
self.SetSize((400,600))
self.Centre()
#buttons bindings
self.Bind(wx.EVT_BUTTON, self.OnBadd,id=1)
self.Bind(wx.EVT_BUTTON, self.OnBedit,id=2)
self.Bind(wx.EVT_BUTTON, self.OnBremove,id=3)
def OnClickSelectConstraint(self,event):
dlg = wx.FileDialog(self, "Choose your constraint file", self.dirname, "", "*.*", wx.OPEN)
if dlg.ShowModal() == wx.ID_OK:
self.filename = dlg.GetFilename()
self.dirname = dlg.GetDirectory()
self.setconstraint.SetValue(os.path.join(self.dirname, self.filename))
dlg.Destroy()
def OnBadd(self,event):
dia=Boundaries(self)
dia.ShowModal()
dia.Destroy()
def OnBedit(self,event):
index = self.lc.GetFocusedItem()
params=[]
params.append(index)
if index != -1 :
params.append(self.lc.GetItem(index, 1).GetText())
params.append(self.lc.GetItem(index, 2).GetText())
params.append(self.lc.GetItem(index, 3).GetText())
params.append(self.lc.GetItem(index, 4).GetText())
params.append(self.lc.GetItem(index, 5).GetText())
dia=Boundaries(self,params)
dia.ShowModal()
dia.Destroy()
def OnBremove(self,event):
index = self.lc.GetFocusedItem()
self.lc.DeleteItem(index)
#renumber items after deletion
num_items = self.lc.GetItemCount()
for x in xrange(index,num_items,1):
self.lc.SetStringItem(x, 0, str(x+1))
def check(self):
#check constraint file existence
self.setconstraint.GetValue()
fitfile=self.setconstraint.GetValue()
if fitfile == '':
self.parent.errorPopup("constraint file not defined!")
return -1
if os.path.isfile(fitfile)==False:
self.parent.errorPopup("constraint file does not exist!")
return -1
l=self.lc.GetItemCount()
if l == 0: